4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid

C17H15Cl2NO4 — CID 22681709

IUPAC4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(Oc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H15Cl2NO4/c18-12-3-6-14(19)15(9-12)24-13-4-1-11(2-5-13)10-20-16(21)7-8-17(22)23/h1-6,9H,7-8,10H2,(H,20,21)(H,22,23)
InChIKeyHRGGZHZYHVRHMV-UHFFFAOYSA-N
MW368.22 g/mol
LogP4.27
Rot. Bonds7

About 4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid

4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 22681709) has the molecular formula C17H15Cl2NO4 and a molecular weight of 368.22 g/mol. Its IUPAC name is 4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid
PubChem CID22681709
Molecular FormulaC17H15Cl2NO4
Molecular Weight368.22 g/mol
Exact Mass367.04
IUPAC Name4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(Oc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H15Cl2NO4/c18-12-3-6-14(19)15(9-12)24-13-4-1-11(2-5-13)10-20-16(21)7-8-17(22)23/h1-6,9H,7-8,10H2,(H,20,21)(H,22,23)
InChIKeyHRGGZHZYHVRHMV-UHFFFAOYSA-N
XLogP4.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid
CID 879591
4-[2-[4-(2,4-dichlorophenoxy)phenyl]ethylamino]-4-oxobutanoic acid
CID 20992336
4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 54867549
4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 153379116
4-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20985014
methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate
CID 94691458
4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid
CID 9156378
4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid
CID 9151485
N-[(4-phenoxyphenyl)methyl]butanamide
CID 155214759
3-[4-(2,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 22684235
2-(2,5-dichlorophenoxy)-N-[[4-(diethylaminomethyl)phenyl]methyl]acetamide
CID 46665376
4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22683001

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid (CID 22681709) is 4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1ccc(Oc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is HRGGZHZYHVRHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO4/c18-12-3-6-14(19)15(9-12)24-13-4-1-11(2-5-13)10-20-16(21)7-8-17(22)23/h1-6,9H,7-8,10H2,(H,20,21)(H,22,23).
What are the key properties of 4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid?
4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 368.22 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22681709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).